Chemoinformaics analysis of Officinoic acid B


Molecular Weight 366.542 nRot 15
Heavy Atom Molecular Weight 328.238 nRig 4
Exact Molecular Weight 366.277 nRing 0
Solubility: LogS -5.085 nHRing 0
Solubility: LogP 6.862 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 65.2861
nHD 1 BPOL 41.5939
QED 0.213
Synth 3.304
Natural Product Likeliness 1.233
NR-PPAR-gamma 0.984
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.061
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.843
MDCK 0.0000299
BBB 0.056
PPB 0.97106
VDSS 0.482
FU 0.0207699
CYP1A2-inh 0.141
CYP1A2-sub 0.095
CYP2c19-inh 0.085
CYP2c19-sub 0.152
CYP2c9-inh 0.538
CYP2c9-sub 0.984
CYP2d6-inh 0.004
CYP2d6-sub 0.047
CYP3a4-inh 0.213
CYP3a4-sub 0.06
CL 6.261
T12 0.64
hERG 0.006
Ames 0.002
ROA 0.006
SkinSen 0.975
Carcinogencity 0.547
EI 0.985
Respiratory 0.852
NR-Aromatase 0.054
Antiviral Yes
Prediction 0.711276